# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9-91
_audit_block_doi                 10.5517/ccdc.csd.cc2hylwy
_database_code_depnum_ccdc_archive 'CCDC 2322361'
loop_
_audit_author_name
_audit_author_address
'Xu Hong'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N O4 S'
_chemical_formula_sum            'C34 H25 N O4 S'
_chemical_formula_weight         543.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.415(2)
_cell_length_b                   10.7614(11)
_cell_length_c                   13.5967(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.405(14)
_cell_angle_gamma                90
_cell_volume                     2584.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.6580
_cell_measurement_theta_min      2.8830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  66.00   1.00    5.00    --   12.05-178.00  60.00   28
  2  ω    -25.00  85.00   1.00    5.00    --   12.05  19.00-120.00  110
  3  ω     15.00  87.00   1.00    5.00    --   12.05  19.00 -60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0345587000
_diffrn_orient_matrix_UB_12      0.0328290000
_diffrn_orient_matrix_UB_13      -0.0075419000
_diffrn_orient_matrix_UB_21      -0.0076334000
_diffrn_orient_matrix_UB_22      -0.0076354000
_diffrn_orient_matrix_UB_23      -0.0538189000
_diffrn_orient_matrix_UB_31      -0.0189478000
_diffrn_orient_matrix_UB_32      -0.0565909000
_diffrn_orient_matrix_UB_33      0.0029275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3487
_reflns_number_total             4554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1191
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0338P)²+20.9156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18), C19(H19),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32),
  C33(H33)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.34926(11) 0.30948(17) 0.48045(14) 0.0344(5) Uani 1 1 d . . . . .
O1 O 0.0775(2) 0.5893(4) 0.4905(3) 0.0293(11) Uani 1 1 d . . . . .
O2 O 0.3571(3) 0.5231(5) 0.7480(4) 0.0425(13) Uani 1 1 d . . . . .
O3 O 0.3276(3) 0.3277(5) 0.3706(4) 0.0432(13) Uani 1 1 d . . . . .
O4 O 0.4049(3) 0.2168(5) 0.5265(4) 0.0469(14) Uani 1 1 d . . . . .
N1 N 0.2991(3) 0.6035(5) 0.3218(4) 0.0259(12) Uani 1 1 d . . . . .
C1 C 0.1518(3) 0.5532(5) 0.6619(5) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.0896(4) 0.5472(6) 0.7010(5) 0.0289(15) Uani 1 1 d . . . . .
H2 H 0.040160 0.560521 0.656762 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0995(4) 0.5219(7) 0.8043(5) 0.0351(17) Uani 1 1 d . . . . .
H3 H 0.056980 0.519155 0.830869 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1715(4) 0.5008(6) 0.8682(5) 0.0324(16) Uani 1 1 d . . . . .
H4 H 0.178388 0.482653 0.938591 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2337(4) 0.5058(6) 0.8301(5) 0.0290(15) Uani 1 1 d . . . . .
H5 H 0.282799 0.489955 0.874528 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2253(4) 0.5338(6) 0.7277(5) 0.0231(14) Uani 1 1 d . . . . .
C7 C 0.2929(4) 0.5403(6) 0.6896(5) 0.0274(15) Uani 1 1 d . . . . .
C8 C 0.2796(3) 0.5658(6) 0.5813(5) 0.0227(13) Uani 1 1 d . . . . .
C9 C 0.1405(3) 0.5763(5) 0.5511(5) 0.0205(13) Uani 1 1 d . . . . .
C10 C 0.2092(3) 0.5827(5) 0.5158(4) 0.0188(13) Uani 1 1 d . . . . .
C11 C 0.2142(3) 0.5965(5) 0.4133(4) 0.0205(13) Uani 1 1 d . . . . .
C12 C 0.3407(3) 0.5727(6) 0.5242(5) 0.0253(14) Uani 1 1 d . . . . .
C13 C 0.2889(3) 0.5891(6) 0.4162(5) 0.0228(14) Uani 1 1 d . . . . .
C14 C 0.2274(4) 0.6138(6) 0.2540(5) 0.0250(14) Uani 1 1 d . . . . .
C15 C 0.1717(4) 0.6124(6) 0.3079(5) 0.0234(14) Uani 1 1 d . . . . .
C16 C 0.0954(4) 0.6236(6) 0.2540(5) 0.0274(15) Uani 1 1 d . . . . .
H16 H 0.057515 0.624378 0.289145 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0760(4) 0.6335(6) 0.1483(5) 0.0296(15) Uani 1 1 d . . . . .
H17 H 0.024189 0.640150 0.110691 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1312(4) 0.6339(6) 0.0959(5) 0.0287(15) Uani 1 1 d . . . . .
H18 H 0.115941 0.639605 0.023229 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2071(4) 0.6262(6) 0.1470(5) 0.0323(16) Uani 1 1 d . . . . .
H19 H 0.244414 0.629178 0.110985 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3698(4) 0.5992(8) 0.2945(5) 0.0391(18) Uani 1 1 d . . . . .
H20A H 0.411772 0.621134 0.354437 0.059 Uiso 1 1 calc R U . . .
H20B H 0.367775 0.658453 0.239051 0.059 Uiso 1 1 calc R U . . .
H20C H 0.377666 0.515195 0.271681 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3924(4) 0.6858(6) 0.5593(5) 0.0244(14) Uani 1 1 d . . . . .
C22 C 0.3731(4) 0.7991(7) 0.5111(5) 0.0389(18) Uani 1 1 d . . . . .
H22 H 0.328423 0.805672 0.455457 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4182(5) 0.9046(7) 0.5431(6) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.403233 0.982401 0.510746 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4839(4) 0.8955(9) 0.6209(6) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.516053 0.965808 0.639550 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5038(4) 0.7847(9) 0.6726(6) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.548014 0.780080 0.729150 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4584(4) 0.6784(8) 0.6414(6) 0.0412(19) Uani 1 1 d . . . . .
H26 H 0.472595 0.601626 0.676061 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3899(4) 0.4512(6) 0.5410(5) 0.0291(15) Uani 1 1 d . . . . .
H27A H 0.407483 0.435506 0.615763 0.035 Uiso 1 1 calc R U . . .
H27B H 0.435413 0.468777 0.518346 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2674(4) 0.2790(6) 0.5188(5) 0.0281(15) Uani 1 1 d . . . . .
C29 C 0.2747(4) 0.2318(6) 0.6174(5) 0.0343(17) Uani 1 1 d . . . . .
H29 H 0.323467 0.214733 0.662394 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2115(4) 0.2106(7) 0.6483(6) 0.0378(18) Uani 1 1 d . . . . .
H30 H 0.216799 0.177664 0.714750 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1385(4) 0.2364(6) 0.5841(5) 0.0318(16) Uani 1 1 d . . . . .
C32 C 0.1965(4) 0.3019(6) 0.4527(5) 0.0307(16) Uani 1 1 d . . . . .
H32 H 0.191683 0.331684 0.385373 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1326(4) 0.2815(6) 0.4846(5) 0.0321(16) Uani 1 1 d . . . . .
H33 H 0.084049 0.297963 0.438989 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0702(4) 0.2154(7) 0.6193(7) 0.045(2) Uani 1 1 d . . . . .
H34A H 0.050028 0.132194 0.598524 0.067 Uiso 1 1 calc R U . . .
H34B H 0.031804 0.277815 0.588547 0.067 Uiso 1 1 calc R U . . .
H34C H 0.083817 0.222248 0.694190 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.446(5) . ?
S1 O4 1.439(5) . ?
S1 C27 1.793(7) . ?
S1 C28 1.760(7) . ?
O1 C9 1.227(7) . ?
O2 C7 1.238(8) . ?
N1 C13 1.356(8) . ?
N1 C14 1.384(8) . ?
N1 C20 1.453(8) . ?
C1 C2 1.392(9) . ?
C1 C6 1.412(9) . ?
C1 C9 1.482(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C6 C7 1.480(9) . ?
C7 C8 1.449(9) . ?
C8 C10 1.361(8) . ?
C8 C12 1.539(9) . ?
C9 C10 1.476(8) . ?
C10 C11 1.430(8) . ?
C11 C13 1.368(9) . ?
C11 C15 1.435(8) . ?
C12 C13 1.519(8) . ?
C12 C21 1.536(9) . ?
C12 C27 1.570(9) . ?
C14 C15 1.420(9) . ?
C14 C19 1.403(9) . ?
C15 C16 1.395(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.382(9) . ?
C21 C26 1.402(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(11) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.405(9) . ?
C28 C32 1.382(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(10) . ?
C31 C33 1.412(10) . ?
C31 C34 1.484(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(10) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 C27 108.5(3) . . ?
O3 S1 C28 108.8(3) . . ?
O4 S1 O3 119.9(3) . . ?
O4 S1 C27 103.6(3) . . ?
O4 S1 C28 107.8(3) . . ?
C28 S1 C27 107.7(3) . . ?
C13 N1 C14 106.2(5) . . ?
C13 N1 C20 127.6(5) . . ?
C14 N1 C20 126.0(5) . . ?
C2 C1 C6 119.7(6) . . ?
C2 C1 C9 120.1(6) . . ?
C6 C1 C9 120.2(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 121.5(5) . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 C7 119.6(6) . . ?
O2 C7 C6 120.9(6) . . ?
O2 C7 C8 122.5(6) . . ?
C8 C7 C6 116.5(5) . . ?
C7 C8 C12 125.7(5) . . ?
C10 C8 C7 123.2(6) . . ?
C10 C8 C12 111.1(5) . . ?
O1 C9 C1 122.4(5) . . ?
O1 C9 C10 120.8(5) . . ?
C10 C9 C1 116.9(5) . . ?
C8 C10 C9 121.7(5) . . ?
C8 C10 C11 109.9(5) . . ?
C11 C10 C9 128.2(5) . . ?
C10 C11 C15 144.9(6) . . ?
C13 C11 C10 107.9(5) . . ?
C13 C11 C15 107.2(5) . . ?
C8 C12 C27 111.1(5) . . ?
C13 C12 C8 98.3(5) . . ?
C13 C12 C21 111.9(5) . . ?
C13 C12 C27 114.6(5) . . ?
C21 C12 C8 111.1(5) . . ?
C21 C12 C27 109.5(5) . . ?
N1 C13 C11 111.9(5) . . ?
N1 C13 C12 135.4(6) . . ?
C11 C13 C12 112.7(5) . . ?
N1 C14 C15 110.3(5) . . ?
N1 C14 C19 128.6(6) . . ?
C19 C14 C15 121.1(6) . . ?
C14 C15 C11 104.3(5) . . ?
C16 C15 C11 135.9(6) . . ?
C16 C15 C14 119.7(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(6) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 H19 121.2 . . ?
C18 C19 C14 117.7(6) . . ?
C18 C19 H19 121.2 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C12 119.9(6) . . ?
C22 C21 C26 118.5(6) . . ?
C26 C21 C12 121.6(6) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(8) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.0(8) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
S1 C27 H27A 107.4 . . ?
S1 C27 H27B 107.4 . . ?
C12 C27 S1 119.5(5) . . ?
C12 C27 H27A 107.4 . . ?
C12 C27 H27B 107.4 . . ?
H27A C27 H27B 107.0 . . ?
C29 C28 S1 119.4(5) . . ?
C32 C28 S1 120.3(5) . . ?
C32 C28 C29 120.3(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.7(7) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C33 117.6(7) . . ?
C30 C31 C34 121.1(7) . . ?
C33 C31 C34 121.2(7) . . ?
C28 C32 H32 120.0 . . ?
C33 C32 C28 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C33 H33 119.6 . . ?
C32 C33 C31 120.9(6) . . ?
C32 C33 H33 119.6 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C28 C29 C30 178.6(6) . . . . ?
S1 C28 C32 C33 -177.9(5) . . . . ?
O1 C9 C10 C8 -178.5(6) . . . . ?
O1 C9 C10 C11 -3.7(9) . . . . ?
O2 C7 C8 C10 178.8(6) . . . . ?
O2 C7 C8 C12 1.2(10) . . . . ?
O3 S1 C27 C12 61.1(6) . . . . ?
O3 S1 C28 C29 166.3(5) . . . . ?
O3 S1 C28 C32 -14.1(6) . . . . ?
O4 S1 C27 C12 -170.5(5) . . . . ?
O4 S1 C28 C29 34.8(6) . . . . ?
O4 S1 C28 C32 -145.5(5) . . . . ?
N1 C14 C15 C11 -1.8(7) . . . . ?
N1 C14 C15 C16 179.1(6) . . . . ?
N1 C14 C19 C18 179.5(6) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C1 C6 C7 O2 -180.0(6) . . . . ?
C1 C6 C7 C8 -0.8(9) . . . . ?
C1 C9 C10 C8 1.2(8) . . . . ?
C1 C9 C10 C11 176.0(6) . . . . ?
C2 C1 C6 C5 1.7(9) . . . . ?
C2 C1 C6 C7 -179.5(6) . . . . ?
C2 C1 C9 O1 -0.9(9) . . . . ?
C2 C1 C9 C10 179.4(5) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C4 C5 C6 C1 -2.0(9) . . . . ?
C4 C5 C6 C7 179.2(6) . . . . ?
C5 C6 C7 O2 -1.2(10) . . . . ?
C5 C6 C7 C8 178.0(6) . . . . ?
C6 C1 C2 C3 -0.2(9) . . . . ?
C6 C1 C9 O1 177.4(6) . . . . ?
C6 C1 C9 C10 -2.4(8) . . . . ?
C6 C7 C8 C10 -0.4(9) . . . . ?
C6 C7 C8 C12 -178.0(6) . . . . ?
C7 C8 C10 C9 0.1(9) . . . . ?
C7 C8 C10 C11 -175.5(6) . . . . ?
C7 C8 C12 C13 174.9(6) . . . . ?
C7 C8 C12 C21 -67.7(8) . . . . ?
C7 C8 C12 C27 54.4(8) . . . . ?
C8 C10 C11 C13 -0.6(7) . . . . ?
C8 C10 C11 C15 177.4(8) . . . . ?
C8 C12 C13 N1 179.2(7) . . . . ?
C8 C12 C13 C11 2.7(7) . . . . ?
C8 C12 C21 C22 -88.2(7) . . . . ?
C8 C12 C21 C26 90.0(7) . . . . ?
C8 C12 C27 S1 71.6(6) . . . . ?
C9 C1 C2 C3 178.1(6) . . . . ?
C9 C1 C6 C5 -176.6(6) . . . . ?
C9 C1 C6 C7 2.2(9) . . . . ?
C9 C10 C11 C13 -175.9(6) . . . . ?
C9 C10 C11 C15 2.1(13) . . . . ?
C10 C8 C12 C13 -3.0(7) . . . . ?
C10 C8 C12 C21 114.4(6) . . . . ?
C10 C8 C12 C27 -123.5(6) . . . . ?
C10 C11 C13 N1 -178.9(5) . . . . ?
C10 C11 C13 C12 -1.5(7) . . . . ?
C10 C11 C15 C14 -178.2(8) . . . . ?
C10 C11 C15 C16 0.8(15) . . . . ?
C11 C15 C16 C17 -177.6(7) . . . . ?
C12 C8 C10 C9 178.0(5) . . . . ?
C12 C8 C10 C11 2.4(7) . . . . ?
C12 C21 C22 C23 178.5(7) . . . . ?
C12 C21 C26 C25 -178.9(6) . . . . ?
C13 N1 C14 C15 3.1(7) . . . . ?
C13 N1 C14 C19 -177.8(7) . . . . ?
C13 C11 C15 C14 -0.3(7) . . . . ?
C13 C11 C15 C16 178.7(7) . . . . ?
C13 C12 C21 C22 20.5(9) . . . . ?
C13 C12 C21 C26 -161.2(6) . . . . ?
C13 C12 C27 S1 -38.7(7) . . . . ?
C14 N1 C13 C11 -3.4(7) . . . . ?
C14 N1 C13 C12 -180.0(7) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C11 C13 N1 2.3(7) . . . . ?
C15 C11 C13 C12 179.7(5) . . . . ?
C15 C14 C19 C18 -1.5(10) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C16 C17 C18 C19 -0.9(10) . . . . ?
C17 C18 C19 C14 2.0(10) . . . . ?
C19 C14 C15 C11 179.1(6) . . . . ?
C19 C14 C15 C16 -0.1(9) . . . . ?
C20 N1 C13 C11 -178.9(6) . . . . ?
C20 N1 C13 C12 4.6(12) . . . . ?
C20 N1 C14 C15 178.7(6) . . . . ?
C20 N1 C14 C19 -2.2(11) . . . . ?
C21 C12 C13 N1 62.5(10) . . . . ?
C21 C12 C13 C11 -114.1(6) . . . . ?
C21 C12 C27 S1 -165.4(5) . . . . ?
C21 C22 C23 C24 2.2(13) . . . . ?
C22 C21 C26 C25 -0.6(11) . . . . ?
C22 C23 C24 C25 -4.0(13) . . . . ?
C23 C24 C25 C26 3.6(12) . . . . ?
C24 C25 C26 C21 -1.2(11) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
C27 S1 C28 C29 -76.4(6) . . . . ?
C27 S1 C28 C32 103.3(6) . . . . ?
C27 C12 C13 N1 -62.9(9) . . . . ?
C27 C12 C13 C11 120.5(6) . . . . ?
C27 C12 C21 C22 148.7(6) . . . . ?
C27 C12 C21 C26 -33.0(8) . . . . ?
C28 S1 C27 C12 -56.4(6) . . . . ?
C28 C29 C30 C31 -0.8(11) . . . . ?
C28 C32 C33 C31 -0.5(10) . . . . ?
C29 C28 C32 C33 1.7(10) . . . . ?
C29 C30 C31 C33 2.0(10) . . . . ?
C29 C30 C31 C34 -178.7(7) . . . . ?
C30 C31 C33 C32 -1.4(10) . . . . ?
C32 C28 C29 C30 -1.1(10) . . . . ?
C34 C31 C33 C32 179.4(6) . . . . ?

_olex2_date_sample_data_collection 2023-05-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xh-4-2
_audit_block_doi                 10.5517/ccdc.csd.cc2hylxz
_database_code_depnum_ccdc_archive 'CCDC 2322362'
loop_
_audit_author_name
_audit_author_address
'Xu Hong'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-12-28 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H25 N O4 S, C4 H8 O2'
_chemical_formula_sum            'C38 H33 N O6 S'
_chemical_formula_weight         631.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4208(6)
_cell_length_b                   32.501(2)
_cell_length_c                   11.8454(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.606(7)
_cell_angle_gamma                90
_cell_volume                     3137.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      28.0900
_cell_measurement_theta_min      2.5830
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light black'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5368
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  17.00   1.00    1.30    --  -11.59 -99.00 -30.00   36
  2  ω    -57.00  32.00   1.00    1.30    --   12.21 -38.00 150.00   89
  3  ω    -25.00  52.00   1.00    1.30    --   12.21 -19.00-150.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671423000
_diffrn_orient_matrix_UB_12      0.0019415000
_diffrn_orient_matrix_UB_13      -0.0497992000
_diffrn_orient_matrix_UB_21      -0.0097664000
_diffrn_orient_matrix_UB_22      0.0208618000
_diffrn_orient_matrix_UB_23      0.0145921000
_diffrn_orient_matrix_UB_31      0.0545436000
_diffrn_orient_matrix_UB_32      0.0061198000
_diffrn_orient_matrix_UB_33      -0.0337023000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             5500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+2.0616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.72445(7) 0.33369(2) 0.54195(5) 0.02735(16) Uani 1 1 d . . . . .
O1 O 0.2472(2) 0.43357(6) 0.85131(16) 0.0500(5) Uani 1 1 d . . . . .
O2 O 0.3746(2) 0.46182(5) 0.44063(15) 0.0399(5) Uani 1 1 d . . . . .
O3 O 0.8487(2) 0.34899(6) 0.48941(16) 0.0442(5) Uani 1 1 d . . . . .
O4 O 0.6150(2) 0.30272(5) 0.48067(14) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.4134(2) 0.30059(6) 0.79598(16) 0.0311(5) Uani 1 1 d . . . . .
C1 C 0.4817(3) 0.36220(7) 0.88224(19) 0.0253(5) Uani 1 1 d . . . . .
C2 C 0.5581(3) 0.38786(8) 0.9753(2) 0.0305(5) Uani 1 1 d . . . . .
H2 H 0.553674 0.416924 0.966490 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6395(3) 0.37033(8) 1.0793(2) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.691037 0.387563 1.142785 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6480(3) 0.32761(8) 1.0936(2) 0.0394(6) Uani 1 1 d . . . . .
H4 H 0.705307 0.316399 1.166596 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5754(3) 0.30158(8) 1.0046(2) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.581274 0.272554 1.014242 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4926(3) 0.31940(7) 0.89931(19) 0.0281(5) Uani 1 1 d . . . . .
C7 C 0.3564(3) 0.33031(7) 0.7156(2) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.298215 0.325137 0.637149 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3936(3) 0.36875(7) 0.76221(19) 0.0248(5) Uani 1 1 d . . . . .
C9 C 0.3534(3) 0.40797(7) 0.69939(18) 0.0239(5) Uani 1 1 d . . . . .
C10 C 0.3805(3) 0.41558(7) 0.59292(18) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.3372(3) 0.45553(7) 0.53230(19) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.2534(3) 0.48701(7) 0.5864(2) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.2726(3) 0.44022(8) 0.7562(2) 0.0291(5) Uani 1 1 d . . . . .
C14 C 0.2218(3) 0.47947(7) 0.6947(2) 0.0279(5) Uani 1 1 d . . . . .
C15 C 0.1412(3) 0.50875(8) 0.7448(2) 0.0374(6) Uani 1 1 d . . . . .
H15 H 0.119503 0.503699 0.818440 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0926(3) 0.54529(8) 0.6870(3) 0.0431(7) Uani 1 1 d . . . . .
H16 H 0.036132 0.565227 0.720835 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1255(3) 0.55314(8) 0.5803(3) 0.0432(7) Uani 1 1 d . . . . .
H17 H 0.092591 0.578512 0.541647 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2060(3) 0.52411(8) 0.5300(2) 0.0361(6) Uani 1 1 d . . . . .
H18 H 0.228946 0.529543 0.456857 0.043 Uiso 1 1 calc R U . . .
C19 C 0.4579(3) 0.38478(7) 0.53006(18) 0.0232(5) Uani 1 1 d . . . . .
C20 C 0.6135(3) 0.37501(7) 0.57829(19) 0.0242(5) Uani 1 1 d . . . . .
H20 H 0.671041 0.392425 0.639415 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3503(3) 0.36924(7) 0.41864(19) 0.0241(5) Uani 1 1 d . . . . .
C22 C 0.4055(3) 0.36602(8) 0.3180(2) 0.0319(6) Uani 1 1 d . . . . .
H22 H 0.516927 0.371879 0.320640 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2988(3) 0.35429(8) 0.2137(2) 0.0381(6) Uani 1 1 d . . . . .
H23 H 0.337170 0.352341 0.145052 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1371(3) 0.34541(8) 0.2091(2) 0.0372(6) Uani 1 1 d . . . . .
H24 H 0.064407 0.337377 0.137356 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0811(3) 0.34818(8) 0.3083(2) 0.0327(6) Uani 1 1 d . . . . .
H25 H -0.029845 0.341634 0.305404 0.039 Uiso 1 1 calc R U . . .
C26 C 0.1864(3) 0.36053(7) 0.41245(19) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.146518 0.363070 0.480328 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3814(4) 0.25685(8) 0.7803(2) 0.0424(7) Uani 1 1 d . . . . .
H27A H 0.465691 0.241472 0.836672 0.064 Uiso 1 1 calc R U . . .
H27B H 0.383787 0.248903 0.700902 0.064 Uiso 1 1 calc R U . . .
H27C H 0.273202 0.250601 0.792629 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8236(3) 0.31382(7) 0.68059(19) 0.0268(5) Uani 1 1 d . . . . .
C29 C 0.7641(3) 0.27833(8) 0.7184(2) 0.0348(6) Uani 1 1 d . . . . .
H29 H 0.666468 0.266010 0.673097 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8478(4) 0.26069(8) 0.8233(2) 0.0426(7) Uani 1 1 d . . . . .
H30 H 0.807454 0.236082 0.849281 0.051 Uiso 1 1 calc R U . . .
C31 C 0.9894(3) 0.27864(9) 0.8903(2) 0.0418(7) Uani 1 1 d . . . . .
C32 C 1.0433(3) 0.31501(9) 0.8524(2) 0.0444(7) Uani 1 1 d . . . . .
H32 H 1.138329 0.328023 0.899200 0.053 Uiso 1 1 calc R U . . .
C33 C 0.9620(3) 0.33286(8) 0.7480(2) 0.0371(6) Uani 1 1 d . . . . .
H33 H 1.000618 0.357857 0.722961 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0822(5) 0.25833(10) 1.0019(3) 0.0665(10) Uani 1 1 d . . . . .
H34A H 1.020634 0.261523 1.061440 0.100 Uiso 1 1 calc R U . . .
H34B H 1.190206 0.271263 1.029143 0.100 Uiso 1 1 calc R U . . .
H34C H 1.095981 0.228992 0.987776 0.100 Uiso 1 1 calc R U . . .
O5 O 0.2083(3) 0.52265(7) 0.09547(17) 0.0555(5) Uani 1 1 d . . . . .
O6 O 0.1577(3) 0.56712(7) 0.22320(19) 0.0691(7) Uani 1 1 d . . . . .
C35 C 0.4105(4) 0.47079(11) 0.1420(3) 0.0658(9) Uani 1 1 d . . . . .
H35A H 0.337841 0.451793 0.088613 0.099 Uiso 1 1 calc R U . . .
H35B H 0.483263 0.455145 0.205015 0.099 Uiso 1 1 calc R U . . .
H35C H 0.476485 0.486279 0.099237 0.099 Uiso 1 1 calc R U . . .
C36 C 0.3108(4) 0.49970(11) 0.1920(3) 0.0599(9) Uani 1 1 d . . . . .
H36A H 0.241835 0.484387 0.234086 0.072 Uiso 1 1 calc R U . . .
H36B H 0.382950 0.518668 0.247529 0.072 Uiso 1 1 calc R U . . .
C37 C 0.1392(4) 0.55602(10) 0.1248(3) 0.0480(7) Uani 1 1 d . . . . .
C38 C 0.0351(4) 0.57742(11) 0.0200(3) 0.0619(9) Uani 1 1 d . . . . .
H38A H 0.105798 0.592184 -0.020613 0.093 Uiso 1 1 calc R U . . .
H38B H -0.037865 0.597006 0.044794 0.093 Uiso 1 1 calc R U . . .
H38C H -0.030653 0.557057 -0.032738 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4346(18) . ?
S1 O4 1.4327(18) . ?
S1 C20 1.750(2) . ?
S1 C28 1.766(2) . ?
O1 C13 1.218(3) . ?
O2 C11 1.222(3) . ?
N1 C6 1.380(3) . ?
N1 C7 1.356(3) . ?
N1 C27 1.450(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.405(3) . ?
C1 C8 1.444(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(3) . ?
C8 C9 1.472(3) . ?
C9 C10 1.360(3) . ?
C9 C13 1.499(3) . ?
C10 C11 1.484(3) . ?
C10 C19 1.492(3) . ?
C11 C12 1.477(3) . ?
C12 C14 1.396(3) . ?
C12 C18 1.388(3) . ?
C13 C14 1.478(3) . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.330(3) . ?
C19 C21 1.488(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.377(3) . ?
C28 C33 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 C32 1.381(4) . ?
C31 C34 1.508(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O5 C36 1.453(3) . ?
O5 C37 1.318(4) . ?
O6 C37 1.192(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.480(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.498(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 C20 109.50(11) . . ?
O3 S1 C28 107.72(11) . . ?
O4 S1 O3 118.05(12) . . ?
O4 S1 C20 110.39(11) . . ?
O4 S1 C28 107.89(11) . . ?
C20 S1 C28 102.03(10) . . ?
C6 N1 C27 125.50(19) . . ?
C7 N1 C6 108.25(19) . . ?
C7 N1 C27 125.9(2) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 C8 134.9(2) . . ?
C6 C1 C8 106.6(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.3(2) . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 108.16(19) . . ?
N1 C6 C5 129.1(2) . . ?
C5 C6 C1 122.7(2) . . ?
N1 C7 H7 124.4 . . ?
N1 C7 C8 111.2(2) . . ?
C8 C7 H7 124.4 . . ?
C1 C8 C9 128.4(2) . . ?
C7 C8 C1 105.7(2) . . ?
C7 C8 C9 125.9(2) . . ?
C8 C9 C13 116.82(19) . . ?
C10 C9 C8 123.8(2) . . ?
C10 C9 C13 119.4(2) . . ?
C9 C10 C11 122.0(2) . . ?
C9 C10 C19 122.5(2) . . ?
C11 C10 C19 115.50(18) . . ?
O2 C11 C10 119.3(2) . . ?
O2 C11 C12 121.9(2) . . ?
C12 C11 C10 118.81(19) . . ?
C14 C12 C11 120.0(2) . . ?
C18 C12 C11 120.2(2) . . ?
C18 C12 C14 119.8(2) . . ?
O1 C13 C9 119.8(2) . . ?
O1 C13 C14 120.8(2) . . ?
C14 C13 C9 119.4(2) . . ?
C12 C14 C13 120.4(2) . . ?
C15 C14 C12 120.0(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C12 C18 H18 120.1 . . ?
C17 C18 C12 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C10 116.9(2) . . ?
C20 C19 C21 127.9(2) . . ?
C21 C19 C10 115.19(18) . . ?
S1 C20 H20 116.3 . . ?
C19 C20 S1 127.38(18) . . ?
C19 C20 H20 116.3 . . ?
C22 C21 C19 121.7(2) . . ?
C22 C21 C26 118.8(2) . . ?
C26 C21 C19 119.31(19) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S1 118.91(18) . . ?
C29 C28 C33 120.7(2) . . ?
C33 C28 S1 120.39(19) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C34 120.0(3) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C34 121.3(3) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(2) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 120.5 . . ?
C32 C33 C28 119.0(2) . . ?
C32 C33 H33 120.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 O5 C36 115.4(2) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
O5 C36 C35 107.2(3) . . ?
O5 C36 H36A 110.3 . . ?
O5 C36 H36B 110.3 . . ?
C35 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
O5 C37 C38 111.6(3) . . ?
O6 C37 O5 123.3(3) . . ?
O6 C37 C38 125.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C28 C29 C30 175.28(19) . . . . ?
S1 C28 C33 C32 -175.59(19) . . . . ?
O1 C13 C14 C12 179.1(2) . . . . ?
O1 C13 C14 C15 -1.4(4) . . . . ?
O2 C11 C12 C14 -176.1(2) . . . . ?
O2 C11 C12 C18 3.9(3) . . . . ?
O3 S1 C20 C19 111.6(2) . . . . ?
O3 S1 C28 C29 -141.17(19) . . . . ?
O3 S1 C28 C33 36.6(2) . . . . ?
O4 S1 C20 C19 -20.0(2) . . . . ?
O4 S1 C28 C29 -12.7(2) . . . . ?
O4 S1 C28 C33 165.09(19) . . . . ?
N1 C7 C8 C1 0.1(3) . . . . ?
N1 C7 C8 C9 178.7(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C8 C9 C10 131.3(2) . . . . ?
C1 C8 C9 C13 -51.0(3) . . . . ?
C2 C1 C6 N1 -178.3(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C8 C7 177.3(2) . . . . ?
C2 C1 C8 C9 -1.3(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 N1 178.2(2) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 N1 C7 C8 -0.6(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C8 C7 0.5(3) . . . . ?
C6 C1 C8 C9 -178.1(2) . . . . ?
C7 N1 C6 C1 0.9(3) . . . . ?
C7 N1 C6 C5 -177.5(2) . . . . ?
C7 C8 C9 C10 -47.0(3) . . . . ?
C7 C8 C9 C13 130.6(2) . . . . ?
C8 C1 C2 C3 -176.9(2) . . . . ?
C8 C1 C6 N1 -0.8(3) . . . . ?
C8 C1 C6 C5 177.7(2) . . . . ?
C8 C9 C10 C11 179.6(2) . . . . ?
C8 C9 C10 C19 -1.4(3) . . . . ?
C8 C9 C13 O1 1.9(3) . . . . ?
C8 C9 C13 C14 -177.0(2) . . . . ?
C9 C10 C11 O2 174.9(2) . . . . ?
C9 C10 C11 C12 -3.6(3) . . . . ?
C9 C10 C19 C20 -65.8(3) . . . . ?
C9 C10 C19 C21 115.2(2) . . . . ?
C9 C13 C14 C12 -2.0(3) . . . . ?
C9 C13 C14 C15 177.5(2) . . . . ?
C10 C9 C13 O1 179.7(2) . . . . ?
C10 C9 C13 C14 0.8(3) . . . . ?
C10 C11 C12 C14 2.3(3) . . . . ?
C10 C11 C12 C18 -177.7(2) . . . . ?
C10 C19 C20 S1 166.82(17) . . . . ?
C10 C19 C21 C22 134.4(2) . . . . ?
C10 C19 C21 C26 -40.8(3) . . . . ?
C11 C10 C19 C20 113.2(2) . . . . ?
C11 C10 C19 C21 -65.7(3) . . . . ?
C11 C12 C14 C13 0.4(3) . . . . ?
C11 C12 C14 C15 -179.1(2) . . . . ?
C11 C12 C18 C17 179.0(2) . . . . ?
C12 C14 C15 C16 0.0(4) . . . . ?
C13 C9 C10 C11 2.0(3) . . . . ?
C13 C9 C10 C19 -179.0(2) . . . . ?
C13 C14 C15 C16 -179.5(2) . . . . ?
C14 C12 C18 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C12 0.2(4) . . . . ?
C18 C12 C14 C13 -179.6(2) . . . . ?
C18 C12 C14 C15 0.9(3) . . . . ?
C19 C10 C11 O2 -4.2(3) . . . . ?
C19 C10 C11 C12 177.33(19) . . . . ?
C19 C21 C22 C23 -175.3(2) . . . . ?
C19 C21 C26 C25 176.4(2) . . . . ?
C20 S1 C28 C29 103.6(2) . . . . ?
C20 S1 C28 C33 -78.6(2) . . . . ?
C20 C19 C21 C22 -44.4(3) . . . . ?
C20 C19 C21 C26 140.4(2) . . . . ?
C21 C19 C20 S1 -14.4(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -1.6(4) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C27 N1 C6 C1 -173.0(2) . . . . ?
C27 N1 C6 C5 8.7(4) . . . . ?
C27 N1 C7 C8 173.2(2) . . . . ?
C28 S1 C20 C19 -134.4(2) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C28 C33 C32 2.2(4) . . . . ?
C29 C30 C31 C32 1.8(4) . . . . ?
C29 C30 C31 C34 -177.9(3) . . . . ?
C30 C31 C32 C33 -2.1(4) . . . . ?
C31 C32 C33 C28 0.2(4) . . . . ?
C33 C28 C29 C30 -2.5(4) . . . . ?
C34 C31 C32 C33 177.5(3) . . . . ?
C36 O5 C37 O6 -0.1(4) . . . . ?
C36 O5 C37 C38 -179.6(3) . . . . ?
C37 O5 C36 C35 -165.1(3) . . . . ?

_olex2_date_sample_data_collection 2023-07-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.184
_oxdiff_exptl_absorpt_empirical_full_min 0.849
